N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-[2-(methylamino)ethyl]-1-oxidopyridin-1-ium-4-carboxamide

C26H28N6O3 — CID 10367544

IUPACN-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-[2-(methylamino)ethyl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESCCC(c1nc2ncccc2c(=O)n1Cc1ccccc1)N(CCNC)C(=O)c1cc[n+]([O-])cc1
InChIInChI=1S/C26H28N6O3/c1-3-22(31(17-14-27-2)25(33)20-11-15-30(35)16-12-20)24-29-23-21(10-7-13-28-23)26(34)32(24)18-19-8-5-4-6-9-19/h4-13,15-16,22,27H,3,14,17-18H2,1-2H3
InChIKeyZEJGZQDHWZZDLE-UHFFFAOYSA-N
MW472.55 g/mol
LogP2.29
Rot. Bonds9

About N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-[2-(methylamino)ethyl]-1-oxidopyridin-1-ium-4-carboxamide

N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-[2-(methylamino)ethyl]-1-oxidopyridin-1-ium-4-carboxamide (PubChem CID 10367544) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-[2-(methylamino)ethyl]-1-oxidopyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-[2-(methylamino)ethyl]-1-oxidopyridin-1-ium-4-carboxamide
PubChem CID10367544
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC NameN-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-[2-(methylamino)ethyl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESCCC(c1nc2ncccc2c(=O)n1Cc1ccccc1)N(CCNC)C(=O)c1cc[n+]([O-])cc1
InChIInChI=1S/C26H28N6O3/c1-3-22(31(17-14-27-2)25(33)20-11-15-30(35)16-12-20)24-29-23-21(10-7-13-28-23)26(34)32(24)18-19-8-5-4-6-9-19/h4-13,15-16,22,27H,3,14,17-18H2,1-2H3
InChIKeyZEJGZQDHWZZDLE-UHFFFAOYSA-N
XLogP2.29
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-(2-cyclopropylethyl)-1-oxidopyridin-1-ium-4-carboxamide
CID 10345199
N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-cyclopropyl-1-oxidopyridin-1-ium-4-carboxamide
CID 10389294
N-(2-aminoethyl)-N-[1-(3-benzyl-7-chloro-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 11755427
N-[1-(3-benzyl-7-chloro-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-[2-(dimethylamino)ethyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 10436721
2-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl-(6-chloropyridine-3-carbonyl)amino]-N,N-dimethylethanamine oxide
CID 10029678
N-[2-(methylamino)ethyl]-1-oxido-N-[1-[4-oxo-3-(1,3-thiazol-5-ylmethyl)furo[2,3-d]pyrimidin-2-yl]propyl]pyridin-1-ium-4-carboxamide
CID 118421545
N-[1-(3-benzyl-6-chloro-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-[2-(dimethylamino)ethyl]pyridine-4-carboxamide
CID 10368854
N-[1-[1-benzyl-6-oxo-5-(trifluoromethyl)pyrimidin-2-yl]propyl]-4-fluoro-N-[2-(methylamino)ethyl]benzamide
CID 10074307
N-[1-(1-benzyl-5-methoxy-6-oxopyrimidin-2-yl)propyl]-4-fluoro-N-[2-(methylamino)ethyl]benzamide
CID 10479025
3-benzyl-2-[1-[2-(methylamino)ethyl-[(1-oxidopyridin-1-ium-4-yl)methyl]amino]propyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 10127484
N-[1-(3-benzyl-4-oxofuro[2,3-d]pyrimidin-2-yl)propyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide
CID 10239605
N-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-N-propyl-1,3-benzodioxole-5-carboxamide
CID 42711779

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-[2-(methylamino)ethyl]-1-oxidopyridin-1-ium-4-carboxamide?
The IUPAC name of N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-[2-(methylamino)ethyl]-1-oxidopyridin-1-ium-4-carboxamide (CID 10367544) is N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-[2-(methylamino)ethyl]-1-oxidopyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-[2-(methylamino)ethyl]-1-oxidopyridin-1-ium-4-carboxamide?
The canonical SMILES for N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-[2-(methylamino)ethyl]-1-oxidopyridin-1-ium-4-carboxamide is CCC(c1nc2ncccc2c(=O)n1Cc1ccccc1)N(CCNC)C(=O)c1cc[n+]([O-])cc1.
What is the InChIKey of N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-[2-(methylamino)ethyl]-1-oxidopyridin-1-ium-4-carboxamide?
The InChIKey is ZEJGZQDHWZZDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-3-22(31(17-14-27-2)25(33)20-11-15-30(35)16-12-20)24-29-23-21(10-7-13-28-23)26(34)32(24)18-19-8-5-4-6-9-19/h4-13,15-16,22,27H,3,14,17-18H2,1-2H3.
What are the key properties of N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-[2-(methylamino)ethyl]-1-oxidopyridin-1-ium-4-carboxamide?
N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-[2-(methylamino)ethyl]-1-oxidopyridin-1-ium-4-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 2.29, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-[2-(methylamino)ethyl]-1-oxidopyridin-1-ium-4-carboxamide is sourced from PubChem (CID 10367544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).